GENERAL INFO

Title: 000246825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -718.001344261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8040 3.6574 0.7271 4.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7714 -113.9436 -105.5225 -5.3378 -1.7326 -0.1912

JOB |

Energies

Energy Value Units
SCF Done: -718.001308892 Eh
Zero-point correction 0.416095 Eh
Thermal correction to Energy 0.436262 Eh
Thermal correction to Enthalpy 0.437206 Eh
Thermal correction to Gibbs Free Energy 0.364190 Eh
Sum of electronic and zero-point Energies -717.585214 Eh
Sum of electronic and thermal Energies -717.565047 Eh
Sum of electronic and thermal Enthalpies -717.564103 Eh
Sum of electronic and thermal Free Energies -717.637119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7976 3.6959 -0.5182 4.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4504 -114.0651 -105.5223 5.7737 -1.4770 -0.2984

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